methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate

C26H19BrClNO4 — CID 6617576

IUPACmethyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N2C(=O)C(=Cc3ccc(OC)c(Br)c3)C=C2c2ccccc2)ccc1Cl
InChIInChI=1S/C26H19BrClNO4/c1-32-24-11-8-16(13-21(24)27)12-18-14-23(17-6-4-3-5-7-17)29(25(18)30)19-9-10-22(28)20(15-19)26(31)33-2/h3-15H,1-2H3
InChIKeyKFKHHJQNQFYWCT-UHFFFAOYSA-N
MW524.80 g/mol
LogP6.37
Rot. Bonds5

About methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate

methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate (PubChem CID 6617576) has the molecular formula C26H19BrClNO4 and a molecular weight of 524.80 g/mol. Its IUPAC name is methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
PubChem CID6617576
Molecular FormulaC26H19BrClNO4
Molecular Weight524.80 g/mol
Exact Mass523.02
IUPAC Namemethyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N2C(=O)C(=Cc3ccc(OC)c(Br)c3)C=C2c2ccccc2)ccc1Cl
InChIInChI=1S/C26H19BrClNO4/c1-32-24-11-8-16(13-21(24)27)12-18-14-23(17-6-4-3-5-7-17)29(25(18)30)19-9-10-22(28)20(15-19)26(31)33-2/h3-15H,1-2H3
InChIKeyKFKHHJQNQFYWCT-UHFFFAOYSA-N
XLogP6.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate?
The IUPAC name of methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate (CID 6617576) is methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate is COC(=O)c1cc(N2C(=O)C(=Cc3ccc(OC)c(Br)c3)C=C2c2ccccc2)ccc1Cl.
What is the InChIKey of methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate?
The InChIKey is KFKHHJQNQFYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClNO4/c1-32-24-11-8-16(13-21(24)27)12-18-14-23(17-6-4-3-5-7-17)29(25(18)30)19-9-10-22(28)20(15-19)26(31)33-2/h3-15H,1-2H3.
What are the key properties of methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate?
methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate has a molecular weight of 524.80 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate is sourced from PubChem (CID 6617576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).